# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 16:26:25 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 H37  H37  D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide  peptide  68  35  .  2019-03-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_H37
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 H37  N     N   NH2   0  -0.780  62.7044  15.2364  51.6459
 H37  CA    C   CH1   0  -0.222  63.0115  15.7555  50.3338
 H37  C     C   C     0   0.562  62.9589  17.2763  50.3754
 H37  O     O   O     0  -0.478  63.0272  17.9092  51.4170
 H37  CB    C   CH2   0  -0.526  64.3674  15.3024  49.7299
 H37  CG    C   CR6   0   0.121  65.5622  15.9122  50.4036
 H37  CD1   C   CR16  0  -0.318  66.0477  15.4098  51.6107
 H37  CD2   C   CR16  0  -0.297  66.1952  17.0222  49.8452
 H37  CE1   C   CR16  0  -0.240  67.1246  16.0101  52.2502
 H37  CE2   C   CR16  0  -0.245  67.2730  17.6231  50.4804
 H37  CZ    C   CR16  0  -0.269  67.7395  17.1211  51.6884
 H37  N1    N   NH1   0  -0.633  62.8919  17.8818  49.1763
 H37  CA1   C   CH1   0  -0.187  62.8910  19.3140  49.0697
 H37  C1    C   C     0   0.556  61.5780  19.8804  49.6087
 H37  O1    O   O     0  -0.470  60.5145  19.3144  49.4314
 H37  CB1   C   CH2   0  -0.555  63.0917  19.7424  47.6102
 H37  CG1   C   CR6   0   0.138  64.4355  19.3043  47.0976
 H37  CD11  C   CR16  0  -0.317  64.5696  18.1654  46.3090
 H37  CD21  C   CR16  0  -0.297  65.5843  20.0082  47.4541
 H37  CE11  C   CR16  0  -0.241  65.8221  17.7331  45.8908
 H37  CE21  C   CR16  0  -0.237  66.8366  19.5821  47.0359
 H37  CZ1   C   CR16  0  -0.267  66.9599  18.4390  46.2553
 H37  N2    N   NH1   0  -0.646  61.7010  21.0572  50.2490
 H37  CA2   C   CH1   0  -0.185  60.6023  21.7155  50.9056
 H37  C2    C   C     0   0.432  59.8972  22.7529  50.0364
 H37  O2    O   O     0  -0.360  58.8289  23.1982  50.3715
 H37  CB2   C   CH2   0  -0.451  61.0493  22.3194  52.2415
 H37  CG2   C   CH2   0  -0.430  61.5318  21.2553  53.2179
 H37  CD    C   CH2   0  -0.271  61.9468  21.8624  54.5543
 H37  NE    N   NH1   0  -0.638  62.4452  20.9003  55.5071
 H37  CZ2   C   C     0   0.554  61.6033  20.0485  56.1701
 H37  NH2   N   NH2   0  -0.838  62.2528  19.0846  56.9134
 H37  NH1   N   N     0  -0.718  60.3330  20.2343  56.1445
 H37  C3    C   CH2   0  -0.574  60.5453  23.2035  48.7439
 H37  CL1   CL  CL    0  -0.132  62.1114  23.9941  49.1160
 H37  HN    H   HNH2  0   0.352  62.7883  14.2277  51.6353
 H37  HNA   H   HNH2  0   0.347  63.3716  15.5757  52.3276
 H37  HA    H   HCH1  0   0.268  62.2342  15.4054  49.6461
 H37  HB    H   HCH2  0   0.262  64.4026  14.2123  49.7994
 H37  HBA   H   HCH2  0   0.250  64.3843  15.5445  48.6646
 H37  HD1   H   HCR6  0   0.247  65.5884  14.5320  52.0501
 H37  HD2   H   HCR6  0   0.259  65.8474  17.4201  48.8986
 H37  HE1   H   HCR6  0   0.251  67.4872  15.6040  53.1860
 H37  HE2   H   HCR6  0   0.248  67.7525  18.4818  50.0271
 H37  HZ    H   HCR6  0   0.251  68.5812  17.5868  52.1847
 H37  HN1   H   HNH1  0   0.407  62.7293  17.3297  48.3488
 H37  HA1   H   HCH1  0   0.281  63.7246  19.7105  49.6575
 H37  HB1   H   HCH2  0   0.272  62.2891  19.3268  46.9954
 H37  HB1A  H   HCH2  0   0.280  63.0037  20.8303  47.5592
 H37  HD11  H   HCR6  0   0.252  63.6866  17.6102  46.0126
 H37  HD21  H   HCR6  0   0.250  65.4969  20.9012  48.0631
 H37  HE11  H   HCR6  0   0.255  65.9072  16.8442  45.2787
 H37  HE21  H   HCR6  0   0.254  67.7179  20.1432  47.3195
 H37  HZ1   H   HCR6  0   0.255  67.9365  18.1044  45.9302
 H37  HN2   H   HNH1  0   0.406  62.6259  21.4368  50.3852
 H37  HA2   H   HCH1  0   0.299  59.8416  20.9579  51.1168
 H37  HB2   H   HCH2  0   0.240  61.8358  23.0598  52.0648
 H37  HB2A  H   HCH2  0   0.254  60.2041  22.8587  52.6742
 H37  HG2   H   HCH2  0   0.230  60.7359  20.5259  53.3867
 H37  HG2A  H   HCH2  0   0.223  62.3800  20.7089  52.7971
 H37  HD    H   HCH2  0   0.231  61.1041  22.3921  55.0002
 H37  HDA   H   HCH2  0   0.237  62.7330  22.6031  54.3926
 H37  HNE   H   HNH1  0   0.379  63.3824  20.5741  55.3353
 H37  HNH2  H   HNH2  0   0.384  61.6905  18.2871  57.1632
 H37  HNHA  H   HNH2  0   0.380  63.1781  18.8137  56.6183
 H37  HNH1  H   H     0   0.313  59.8624  19.5587  56.7347
 H37  H3    H   HCH2  0   0.319  60.7452  22.3675  48.0754
 H37  H3A   H   HCH2  0   0.323  59.9141  23.9319  48.2411

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 H37  C     O     double    1.231  0.020  1.231
 H37  N     HN    single    0.890  0.020  1.040
 H37  N     HNA   single    0.890  0.020  1.040
 H37  C1    O1    double    1.218  0.020  1.218
 H37  C1    N2    single    1.345  0.020  1.345
 H37  N1    C     single    1.345  0.020  1.345
 H37  N1    CA1   single    1.436  0.020  1.436
 H37  N1    HN1   single    0.860  0.020  1.020
 H37  C2    O2    double    1.205  0.020  1.205
 H37  C2    CA2   single    1.526  0.020  1.526
 H37  N2    CA2   single    1.439  0.020  1.439
 H37  N2    HN2   single    0.860  0.020  1.020
 H37  C3    C2    single    1.514  0.020  1.514
 H37  C3    H3    single    0.970  0.020  1.090
 H37  C3    H3A   single    0.970  0.020  1.090
 H37  C3    CL1   single    1.793  0.020  1.793
 H37  CA    C     single    1.525  0.021  1.525
 H37  CA    N     single    1.458  0.019  1.458
 H37  CA    HA    single    0.970  0.020  0.970
 H37  CB    CA    single    1.521  0.033  1.521
 H37  CB    CG    single    1.501  0.020  1.501
 H37  CB    HB    single    0.970  0.020  1.090
 H37  CB    HBA   single    0.970  0.020  1.090
 H37  CD    NE    single    1.443  0.020  1.443
 H37  CD    HD    single    0.970  0.020  1.090
 H37  CD    HDA   single    0.970  0.020  1.090
 H37  NE    CZ2   single    1.369  0.020  1.369
 H37  NE    HNE   single    0.890  0.020  1.040
 H37  CG    CD1   aromatic  1.395  0.020  1.395
 H37  CZ    CE1   aromatic  1.389  0.020  1.389
 H37  CZ    HZ    single    0.930  0.020  1.080
 H37  CD11  CG1   aromatic  1.392  0.020  1.392
 H37  CD11  HD11  single    0.930  0.020  1.080
 H37  CE11  CD11  aromatic  1.389  0.020  1.389
 H37  CE11  CZ1   aromatic  1.388  0.020  1.388
 H37  CE11  HE11  single    0.930  0.020  1.080
 H37  CD21  HD21  single    0.930  0.020  1.080
 H37  CE21  CD21  aromatic  1.387  0.020  1.387
 H37  CE21  HE21  single    0.930  0.020  1.080
 H37  CA1   C1    single    1.528  0.020  1.528
 H37  CA1   HA1   single    0.970  0.020  1.090
 H37  CA2   CB2   single    1.533  0.020  1.533
 H37  CA2   HA2   single    0.970  0.020  1.090
 H37  CB1   CA1   single    1.534  0.020  1.534
 H37  CB1   HB1   single    0.970  0.020  1.090
 H37  CB1   HB1A  single    0.970  0.020  1.090
 H37  CB2   CG2   single    1.523  0.020  1.523
 H37  CB2   HB2   single    0.970  0.020  1.090
 H37  CB2   HB2A  single    0.970  0.020  1.090
 H37  CD1   CE1   aromatic  1.389  0.020  1.389
 H37  CD1   HD1   single    0.930  0.020  1.080
 H37  CD2   CG    aromatic  1.395  0.020  1.395
 H37  CD2   CE2   aromatic  1.388  0.020  1.388
 H37  CD2   HD2   single    0.930  0.020  1.080
 H37  CE1   HE1   single    0.930  0.020  1.080
 H37  CE2   CZ    aromatic  1.389  0.020  1.389
 H37  CE2   HE2   single    0.930  0.020  1.080
 H37  CG1   CD21  aromatic  1.394  0.020  1.394
 H37  CG1   CB1   single    1.503  0.020  1.503
 H37  CG2   CD    single    1.525  0.020  1.525
 H37  CG2   HG2   single    0.970  0.020  1.090
 H37  CG2   HG2A  single    0.970  0.020  1.090
 H37  NH1   CZ2   double    1.284  0.020  1.284
 H37  NH1   HNH1  single    0.890  0.020  1.040
 H37  NH2   HNH2  single    0.890  0.020  1.040
 H37  NH2   HNHA  single    0.890  0.020  1.040
 H37  CZ1   CE21  aromatic  1.390  0.020  1.390
 H37  CZ1   HZ1   single    0.930  0.020  1.080
 H37  CZ2   NH2   single    1.380  0.020  1.380

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 H37  HNA   N     HN    106.64  3.000
 H37  HNA   N     CA    110.56  3.000
 H37  HN    N     CA    109.33  3.000
 H37  HA    CA    CB    109.00  3.000
 H37  CB    CA    C     110.50  1.500
 H37  HA    CA    C     110.00  3.000
 H37  CB    CA    N     110.40  1.500
 H37  HA    CA    N     110.00  3.000
 H37  C     CA    N     111.00  2.800
 H37  N1    C     O     122.01  3.000
 H37  N1    C     CA    115.29  3.000
 H37  O     C     CA    120.80  1.700
 H37  HBA   CB    HB    106.41  3.000
 H37  HBA   CB    CG    109.59  3.000
 H37  HB    CB    CG    110.55  3.000
 H37  HBA   CB    CA    109.16  3.000
 H37  HB    CB    CA    107.13  3.000
 H37  CG    CB    CA    113.71  3.000
 H37  CD2   CG    CD1   118.38  3.000
 H37  CD2   CG    CB    120.33  3.000
 H37  CD1   CG    CB    121.28  3.000
 H37  HD1   CD1   CE1   119.46  3.000
 H37  HD1   CD1   CG    119.68  3.000
 H37  CE1   CD1   CG    120.85  3.000
 H37  HD2   CD2   CE2   119.33  3.000
 H37  HD2   CD2   CG    119.74  3.000
 H37  CE2   CD2   CG    120.92  3.000
 H37  HE1   CE1   CZ    120.10  3.000
 H37  HE1   CE1   CD1   119.71  3.000
 H37  CZ    CE1   CD1   120.19  3.000
 H37  HE2   CE2   CZ    120.13  3.000
 H37  HE2   CE2   CD2   119.71  3.000
 H37  CZ    CE2   CD2   120.16  3.000
 H37  HZ    CZ    CE2   120.30  3.000
 H37  CE2   CZ    CE1   119.49  3.000
 H37  HZ    CZ    CE1   120.20  3.000
 H37  HN1   N1    CA1   119.02  3.000
 H37  HN1   N1    C     119.56  3.000
 H37  CA1   N1    C     121.01  3.000
 H37  HA1   CA1   CB1   108.07  3.000
 H37  CB1   CA1   C1    110.14  3.000
 H37  HA1   CA1   C1    109.32  3.000
 H37  CB1   CA1   N1    110.42  3.000
 H37  HA1   CA1   N1    108.72  3.000
 H37  C1    CA1   N1    110.12  3.000
 H37  N2    C1    O1    123.76  3.000
 H37  N2    C1    CA1   114.42  3.000
 H37  O1    C1    CA1   121.79  3.000
 H37  HB1A  CB1   HB1   107.05  3.000
 H37  HB1A  CB1   CG1   110.26  3.000
 H37  HB1   CB1   CG1   110.71  3.000
 H37  CG1   CB1   CA1   111.09  3.000
 H37  HB1A  CB1   CA1   108.17  3.000
 H37  HB1   CB1   CA1   109.44  3.000
 H37  CD21  CG1   CD11  118.61  3.000
 H37  CD21  CG1   CB1   120.15  3.000
 H37  CD11  CG1   CB1   121.18  3.000
 H37  HD11  CD11  CE11  119.51  3.000
 H37  CE11  CD11  CG1   120.80  3.000
 H37  HD11  CD11  CG1   119.70  3.000
 H37  HD21  CD21  CE21  119.66  3.000
 H37  CE21  CD21  CG1   120.79  3.000
 H37  HD21  CD21  CG1   119.55  3.000
 H37  HE11  CE11  CZ1   120.11  3.000
 H37  HE11  CE11  CD11  119.77  3.000
 H37  CZ1   CE11  CD11  120.12  3.000
 H37  HE21  CE21  CZ1   120.08  3.000
 H37  CZ1   CE21  CD21  120.13  3.000
 H37  HE21  CE21  CD21  119.79  3.000
 H37  HZ1   CZ1   CE21  120.21  3.000
 H37  HZ1   CZ1   CE11  120.24  3.000
 H37  CE21  CZ1   CE11  119.55  3.000
 H37  HN2   N2    CA2   117.78  3.000
 H37  HN2   N2    C1    118.50  3.000
 H37  CA2   N2    C1    123.19  3.000
 H37  HA2   CA2   CB2   107.90  3.000
 H37  HA2   CA2   C2    105.04  3.000
 H37  CB2   CA2   C2    111.30  3.000
 H37  HA2   CA2   N2    107.58  3.000
 H37  CB2   CA2   N2    110.80  3.000
 H37  C2    CA2   N2    113.82  3.000
 H37  C3    C2    O2    120.45  3.000
 H37  C3    C2    CA2   119.38  3.000
 H37  O2    C2    CA2   120.16  3.000
 H37  HB2A  CB2   HB2   106.63  3.000
 H37  HB2A  CB2   CG2   109.65  3.000
 H37  HB2   CB2   CG2   110.40  3.000
 H37  HB2A  CB2   CA2   108.31  3.000
 H37  HB2   CB2   CA2   109.60  3.000
 H37  CG2   CB2   CA2   112.08  3.000
 H37  HG2A  CG2   HG2   106.91  3.000
 H37  HG2A  CG2   CD    108.97  3.000
 H37  HG2   CG2   CD    109.18  3.000
 H37  HG2A  CG2   CB2   110.38  3.000
 H37  HG2   CG2   CB2   109.56  3.000
 H37  CD    CG2   CB2   111.71  3.000
 H37  HDA   CD    HD    106.70  3.000
 H37  HDA   CD    NE    107.54  3.000
 H37  HD    CD    NE    108.71  3.000
 H37  HDA   CD    CG2   109.64  3.000
 H37  HD    CD    CG2   109.95  3.000
 H37  NE    CD    CG2   114.03  3.000
 H37  HNE   NE    CZ2   116.96  3.000
 H37  HNE   NE    CD    115.14  3.000
 H37  CZ2   NE    CD    121.48  3.000
 H37  NH1   CZ2   NH2   125.28  3.000
 H37  NH2   CZ2   NE    113.96  3.000
 H37  NH1   CZ2   NE    120.58  3.000
 H37  HNHA  NH2   HNH2  111.85  3.000
 H37  HNHA  NH2   CZ2   117.52  3.000
 H37  HNH2  NH2   CZ2   115.09  3.000
 H37  HNH1  NH1   CZ2   110.58  3.000
 H37  H3A   C3    H3    109.69  3.000
 H37  H3A   C3    CL1   107.92  3.000
 H37  H3    C3    CL1   107.79  3.000
 H37  CL1   C3    C2    109.14  3.000
 H37  H3A   C3    C2    110.22  3.000
 H37  H3    C3    C2    111.97  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 H37  CONST_01  CZ    CE1   CD1   CG       0.00   0.0  0
 H37  CONST_02  CZ    CE2   CD2   CG       0.00   0.0  0
 H37  CONST_03  CE2   CD2   CG    CD1      0.00   0.0  0
 H37  CONST_04  CE2   CZ    CE1   CD1      0.00   0.0  0
 H37  CONST_05  CE1   CD1   CG    CD2      0.00   0.0  0
 H37  CONST_06  CE1   CZ    CE2   CD2      0.00   0.0  0
 H37  CONST_07  CZ1   CE11  CD11  CG1      0.00   0.0  0
 H37  CONST_08  CZ1   CE21  CD21  CG1      0.00   0.0  0
 H37  CONST_09  CE21  CD21  CG1   CD11     0.00   0.0  0
 H37  CONST_10  CE21  CZ1   CE11  CD11     0.00   0.0  0
 H37  CONST_11  CE11  CZ1   CE21  CD21     0.00   0.0  0
 H37  CONST_12  CE11  CD11  CG1   CD21     0.00   0.0  0
 H37  CONST_13  CE1   CD1   CG    CB     180.00   0.0  0
 H37  CONST_14  CE2   CD2   CG    CB     180.00   0.0  0
 H37  CONST_15  CE11  CD11  CG1   CB1    180.00   0.0  0
 H37  CONST_16  CE21  CD21  CG1   CB1    180.00   0.0  0
 H37  CONST_17  HE1   CE1   CD1   CG     180.00   0.0  0
 H37  CONST_18  HE2   CE2   CD2   CG     180.00   0.0  0
 H37  CONST_19  HD2   CD2   CG    CD1    180.00   0.0  0
 H37  CONST_20  HZ    CZ    CE1   CD1    180.00   0.0  0
 H37  CONST_21  HD1   CD1   CG    CD2    180.00   0.0  0
 H37  CONST_22  HE11  CE11  CD11  CG1    180.00   0.0  0
 H37  CONST_23  HE21  CE21  CD21  CG1    180.00   0.0  0
 H37  CONST_24  HD21  CD21  CG1   CD11   180.00   0.0  0
 H37  CONST_25  HZ1   CZ1   CE11  CD11   180.00   0.0  0
 H37  CONST_26  HD11  CD11  CG1   CD21   180.00   0.0  0
 H37  CONST_27  CA1   N1    C     CA     180.00   0.0  0
 H37  CONST_28  CA1   N1    C     O        0.00   0.0  0
 H37  CONST_29  CA2   N2    C1    CA1    180.00   0.0  0
 H37  CONST_30  CA2   N2    C1    O1       0.00   0.0  0
 H37  CONST_31  NH1   CZ2   NE    CD       0.00   0.0  0
 H37  CONST_32  NH2   CZ2   NE    CD     180.00   0.0  0
 H37  CONST_33  HN1   N1    C     CA       0.00   0.0  0
 H37  CONST_34  HN2   N2    C1    CA1      0.00   0.0  0
 H37  CONST_35  HNH1  NH1   CZ2   NE     180.00   0.0  0
 H37  Var_01    CD1   CG    CB    CA      79.97  30.0  2
 H37  Var_02    CD11  CG1   CB1   CA1     99.87  30.0  2
 H37  Var_03    CL1   C3    C2    CA2    -62.29  30.0  1
 H37  Var_04    CD    CG2   CB2   CA2   -178.80  30.0  3
 H37  Var_05    NE    CD    CG2   CB2   -178.51  30.0  3
 H37  Var_06    CZ2   NE    CD    CG2    -74.87  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 H37  chir_01  CA   C   N   CB   positiv
 H37  chir_02  CA1  N1  C1  CB1  positiv
 H37  chir_03  CA2  N2  C2  CB2  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 H37  plan-1  CB    0.020
 H37  plan-1  CG    0.020
 H37  plan-1  CD1   0.020
 H37  plan-1  CD2   0.020
 H37  plan-1  CE1   0.020
 H37  plan-1  CE2   0.020
 H37  plan-1  CZ    0.020
 H37  plan-1  HD1   0.020
 H37  plan-1  HD2   0.020
 H37  plan-1  HE1   0.020
 H37  plan-1  HE2   0.020
 H37  plan-1  HZ    0.020
 H37  plan-2  CB1   0.020
 H37  plan-2  CG1   0.020
 H37  plan-2  CD11  0.020
 H37  plan-2  CD21  0.020
 H37  plan-2  CE11  0.020
 H37  plan-2  CE21  0.020
 H37  plan-2  CZ1   0.020
 H37  plan-2  HD11  0.020
 H37  plan-2  HD21  0.020
 H37  plan-2  HE11  0.020
 H37  plan-2  HE21  0.020
 H37  plan-2  HZ1   0.020
 H37  plan-3  CA    0.020
 H37  plan-3  C     0.020
 H37  plan-3  O     0.020
 H37  plan-3  N1    0.020
 H37  plan-3  CA1   0.020
 H37  plan-3  HN1   0.020
 H37  plan-4  CA1   0.020
 H37  plan-4  C1    0.020
 H37  plan-4  O1    0.020
 H37  plan-4  N2    0.020
 H37  plan-4  CA2   0.020
 H37  plan-4  HN2   0.020
 H37  plan-5  CA2   0.020
 H37  plan-5  C2    0.020
 H37  plan-5  O2    0.020
 H37  plan-5  C3    0.020
 H37  plan-6  CD    0.020
 H37  plan-6  NE    0.020
 H37  plan-6  CZ2   0.020
 H37  plan-6  NH2   0.020
 H37  plan-6  NH1   0.020
 H37  plan-6  HNE   0.020
 H37  plan-6  HNH2  0.020
 H37  plan-6  HNHA  0.020
 H37  plan-6  HNH1  0.020

